CID 9543613

6e,8e,14e-hexadecatriene-10,12-diynoic acid

Structural Information

Molecular Formula
C16H18O2
SMILES
C/C=C/C#CC#C/C=C/C=C/CCCCC(=O)O
InChI
InChI=1S/C16H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-3,8-11H,12-15H2,1H3,(H,17,18)/b3-2+,9-8+,11-10+
InChIKey
QRMUVFBZROTBPM-MMOYHAHMSA-N
Compound name
(6E,8E,14E)-hexadeca-6,8,14-trien-10,12-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

242.13068 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.13796 166.6
[M+Na]+ 265.11990 175.0
[M-H]- 241.12340 166.2
[M+NH4]+ 260.16450 178.0
[M+K]+ 281.09384 169.3
[M+H-H2O]+ 225.12794 153.1
[M+HCOO]- 287.12888 174.2
[M+CH3COO]- 301.14453 213.0
[M+Na-2H]- 263.10535 165.2
[M]+ 242.13013 159.0
[M]- 242.13123 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe